N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide

C22H37N3O3S — CID 59230032

IUPACN-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)CC1
InChIInChI=1S/C22H37N3O3S/c1-16(2)29(26,27)24-21-7-5-19(6-8-21)13-23-20-9-11-22(12-10-20)25-14-17(3)28-18(4)15-25/h9-12,16-19,21,23-24H,5-8,13-15H2,1-4H3/t17-,18-,19?,21?/m1/s1
InChIKeyOTEOLTSRTLQWAT-NQAMIAIDSA-N
MW423.62 g/mol
LogP3.60
Rot. Bonds7

About N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 59230032) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID59230032
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC NameN-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)CC1
InChIInChI=1S/C22H37N3O3S/c1-16(2)29(26,27)24-21-7-5-19(6-8-21)13-23-20-9-11-22(12-10-20)25-14-17(3)28-18(4)15-25/h9-12,16-19,21,23-24H,5-8,13-15H2,1-4H3/t17-,18-,19?,21?/m1/s1
InChIKeyOTEOLTSRTLQWAT-NQAMIAIDSA-N
XLogP3.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide (CID 59230032) is N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)CC1.
What is the InChIKey of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is OTEOLTSRTLQWAT-NQAMIAIDSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-16(2)29(26,27)24-21-7-5-19(6-8-21)13-23-20-9-11-22(12-10-20)25-14-17(3)28-18(4)15-25/h9-12,16-19,21,23-24H,5-8,13-15H2,1-4H3/t17-,18-,19?,21?/m1/s1.
What are the key properties of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 423.62 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 59230032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).